{"global_stoichiometry": "Homo 2-mer - A2 ", "ligstr": "8BD:A:C11 H13 N O4:223.23:3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid:COc1ccccc1C=N/OCCC(=O)O:InChI=1S/C11H13NO4/c1-15-10-5-3-2-4-9(10)8-12-16-7-6-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/b12-8-:HNYXMVDBRIIJGT-WQLSENKSSA-N;8BD:B:C11 H13 N O4:223.23:3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid:COc1ccccc1C=N/OCCC(=O)O:InChI=1S/C11H13NO4/c1-15-10-5-3-2-4-9(10)8-12-16-7-6-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/b12-8-:HNYXMVDBRIIJGT-WQLSENKSSA-N", "uniprot_ac": "P02766", "inchi": "InChI=1S/C11H13NO4/c1-15-10-5-3-2-4-9(10)8-12-16-7-6-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/b12-8-%%InChI=1S/C11H13NO4/c1-15-10-5-3-2-4-9(10)8-12-16-7-6-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/b12-8-", "reference": "PLoS One. 2009 Jul 21;4(7):e6290.", "author": "Palaninathan, S.K., Mohamedmohaideen, N.N., Orlandini, E., Ortore, G., Nencetti, S., Lapucci, A., Rossello, A., Freundlich, J.S., Sacchettini, J.C.", "type": "Inhibitor complex", "ligand_id": "8BD%%8BD", "species": "Homo sapiens", "method": "X-RAY DIFFRACTION", "keyword": "Transthyretin", "gene_names": "TTR, PALB", "chain_id": "A%%B", "ligand_mw": "223.23%%223.23", "inchi_key": "HNYXMVDBRIIJGT-WQLSENKSSA-N%%HNYXMVDBRIIJGT-WQLSENKSSA-N", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHTTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECSSSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCCEEEEEEEEEECTTSCCCEEEEEEEETTEEEEEEEECCCCC", "amyloid_non_amyloid": "Non-amyloid", "length": "127", "remarks": "Human transthyretin (TTR) complexed with (E)-3-(2-methoxybenzylideneaminooxy)propanoic acid (inhibitor 13) 51% inhibition", "protein_name": "Transthyretin", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "ligand_name": "3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid%%3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid", "ligand_smiles": "COc1ccccc1C=N/OCCC(=O)O%%COc1ccccc1C=N/OCCC(=O)O", "pdb_id": "3GS7", "ec_number": "", "pdb_classification": "HORMONE", "mutation_s_field": "No", "ligand_formula": "C11 H13 N O4%%C11 H13 N O4", "r_value_free": "0.266", "alternative_name": "ATTR, Prealbumin, TBPA", "description": "TTR amyloidogenesis can be inhibited through stabilization of the native tetramer state by small molecule binding to the thyroid hormone sites of TTR. They have evaluated a new series of Beta-aminoxypropionic acids (compounds 5-21), with a single aromatic moiety (aryl or fluorenyl) linked through a flexible oxime tether to a carboxylic acid. These compounds are structurally distinct from the native ligand thyroxine and typical halogenated biaryl NSAID-like inhibitors to avoid off-target hormonal or anti-inflammatory activity.", "resolution": "1.8", "pmid": "19621084", "entry": "S-0246"}